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Compound Detail

CHEMBL4445621

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N=C1C(=O)NC(=O)c2cc(-c3ccccc3)sc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4445621
Phase Preclinical
Structure Type MOL
InChI Key CQHAROORCYWRRH-UHFFFAOYSA-N
4
Targets
7
Activities
2
Assay Types
0
PK Parameters
19
Publications
0
Known Names

Molecular Properties

256.3
MW (Da)
2.05
ALogP
4
HBA
2
HBD
70.0
PSA (Ų)
0.77
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H8N2O2S
MW 256.29
Aromatic Rings 2
Heavy Atoms 18
NP-Likeness -0.40

Activity Summary

IC50 6 meas. best 7.75
EC50 1 meas. best 4.37

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Protein tyrosine phosphatase type IVA 3
CHEMBL4162
 IC50 7.75 7.4975 18.0 4
Protein tyrosine phosphatase type IVA 1
CHEMBL1075169
 IC50 7.3 7.3 50.0 1
Protein tyrosine phosphatase type IVA 2
CHEMBL1075105
 IC50 7.28 7.28 52.0 1
MDA-MB-231
CHEMBL400
 EC50 4.37 4.37 42700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Protein tyrosine phosphatase type IVA 3 IC50 = 18.0 nM 7.75 In Vitro Biochemical Evaluation: The in vitro biochemical evaluation of all comp... -
Protein tyrosine phosphatase type IVA 3 IC50 = 20.0 nM 7.7 Inhibition of recombinant human His6-tagged PRL-3 expressed in Escherichia coli ... 33766767
Protein tyrosine phosphatase type IVA 3 IC50 = 35.0 nM 7.46 Inhibition of recombinant human His-6-tagged PTP4A3 expressed in Escherichia col... 31307888
Protein tyrosine phosphatase type IVA 1 IC50 = 50.0 nM 7.3 Inhibition of PTP4A1 (unknown origin) expressed in Escherichia coli assessed as ... 31307888
Protein tyrosine phosphatase type IVA 2 IC50 = 52.0 nM 7.28 Inhibition of PTP4A2 (unknown origin) expressed in Escherichia coli assessed as ... 31307888
Protein tyrosine phosphatase type IVA 3 IC50 = 84.0 nM 7.08 Inhibition of recombinant human PTP4A3 34089839
MDA-MB-231 EC50 = 42700.0 nM 4.37 Cytotoxicity against human MDA-MB-231 cells assessed as reduction in cell viabil... 34089839

Literature References

PubMed DOI Target Context # Activities
31191869 10.1039/C9MD00175A Protein tyrosine phosphatase type IVA 3 9
34089839 10.1016/j.bmcl.2021.128167 MDA-MB-231 4
31191869 10.1039/C9MD00175A Receptor-type tyrosine-protein phosphatase O 3
31191869 10.1039/C9MD00175A Unchecked 3
31191869 10.1039/C9MD00175A Receptor-type tyrosine-protein phosphatase C 3
31191869 10.1039/C9MD00175A NON-PROTEIN TARGET 3
31191869 10.1039/C9MD00175A Tyrosine-protein phosphatase non-receptor type 1 2
31191869 10.1039/C9MD00175A Tyrosine-protein phosphatase non-receptor type 11 2
31191869 10.1039/C9MD00175A Tyrosine-protein phosphatase non-receptor type 5 2
34089839 10.1016/j.bmcl.2021.128167 Protein tyrosine phosphatase type IVA 3 1
33766767 10.1016/j.bmcl.2021.127981 Protein tyrosine phosphatase type IVA 3 1
31307888 10.1016/j.bmcl.2019.06.048 Tyrosine-protein phosphatase non-receptor type 1 1
31307888 10.1016/j.bmcl.2019.06.048 Protein tyrosine phosphatase type IVA 1 1
31307888 10.1016/j.bmcl.2019.06.048 Protein tyrosine phosphatase type IVA 2 1
31307888 10.1016/j.bmcl.2019.06.048 Protein tyrosine phosphatase type IVA 3 1
31191869 10.1039/C9MD00175A Mitogen-activated protein kinase 14 1
31191869 10.1039/C9MD00175A M-phase inducer phosphatase 2 1
31191869 10.1039/C9MD00175A No relevant target 1
31191869 10.1039/C9MD00175A Thioredoxin 1

Data from ChEMBL 36 via Core Engine